data_0W1
# 
_chem_comp.id                                    0W1 
_chem_comp.name                                  "1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-16 
_chem_comp.pdbx_modified_date                    2013-06-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        196.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0W1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4FZJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
0W1 OAC OAC O 0 1 N N N 11.872 4.205 -15.530 -3.396 -1.407 0.002  OAC 0W1 1  
0W1 CAH CAH C 0 1 N N N 12.520 3.381 -14.814 -2.917 -0.289 -0.001 CAH 0W1 2  
0W1 OAD OAD O 0 1 N N N 11.918 2.390 -14.324 -3.725 0.791  0.001  OAD 0W1 3  
0W1 CAJ CAJ C 0 1 Y N N 13.856 3.535 -14.612 -1.463 -0.115 0.001  CAJ 0W1 4  
0W1 CAE CAE C 0 1 Y N N 14.645 4.370 -15.317 -0.572 -1.119 -0.001 CAE 0W1 5  
0W1 SAG SAG S 0 1 Y N N 14.842 2.686 -13.378 -0.639 1.435  -0.003 SAG 0W1 6  
0W1 CAL CAL C 0 1 Y N N 16.305 3.539 -13.971 0.935  0.650  0.001  CAL 0W1 7  
0W1 CAK CAK C 0 1 Y N N 15.957 4.391 -14.990 0.772  -0.726 0.001  CAK 0W1 8  
0W1 CAI CAI C 0 1 Y N N 17.105 5.010 -15.364 2.086  -1.290 0.001  CAI 0W1 9  
0W1 CAA CAA C 0 1 N N N 17.260 6.060 -16.480 2.413  -2.761 -0.003 CAA 0W1 10 
0W1 NAF NAF N 0 1 Y N N 18.129 4.601 -14.616 2.952  -0.321 0.004  NAF 0W1 11 
0W1 NAM NAM N 0 1 Y N N 17.629 3.681 -13.744 2.278  0.904  0.003  NAM 0W1 12 
0W1 CAB CAB C 0 1 N N N 18.468 2.926 -12.704 2.904  2.228  -0.001 CAB 0W1 13 
0W1 H1  H1  H 0 1 N N N 11.005 2.413 -14.585 -4.678 0.627  0.004  H1  0W1 14 
0W1 H2  H2  H 0 1 N N N 14.248 4.993 -16.105 -0.870 -2.157 -0.003 H2  0W1 15 
0W1 H3  H3  H 0 1 N N N 18.310 6.385 -16.536 2.493  -3.113 -1.032 H3  0W1 16 
0W1 H4  H4  H 0 1 N N N 16.961 5.619 -17.442 3.359  -2.925 0.511  H4  0W1 17 
0W1 H5  H5  H 0 1 N N N 16.620 6.927 -16.259 1.622  -3.310 0.508  H5  0W1 18 
0W1 H6  H6  H 0 1 N N N 19.518 3.245 -12.778 3.057  2.561  1.026  H6  0W1 19 
0W1 H7  H7  H 0 1 N N N 18.088 3.148 -11.696 3.864  2.175  -0.513 H7  0W1 20 
0W1 H8  H8  H 0 1 N N N 18.399 1.844 -12.892 2.255  2.935  -0.518 H8  0W1 21 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
0W1 CAA CAI SING N N 1  
0W1 OAC CAH DOUB N N 2  
0W1 CAI CAK SING Y N 3  
0W1 CAI NAF DOUB Y N 4  
0W1 CAE CAK SING Y N 5  
0W1 CAE CAJ DOUB Y N 6  
0W1 CAK CAL DOUB Y N 7  
0W1 CAH CAJ SING N N 8  
0W1 CAH OAD SING N N 9  
0W1 NAF NAM SING Y N 10 
0W1 CAJ SAG SING Y N 11 
0W1 CAL NAM SING Y N 12 
0W1 CAL SAG SING Y N 13 
0W1 NAM CAB SING N N 14 
0W1 OAD H1  SING N N 15 
0W1 CAE H2  SING N N 16 
0W1 CAA H3  SING N N 17 
0W1 CAA H4  SING N N 18 
0W1 CAA H5  SING N N 19 
0W1 CAB H6  SING N N 20 
0W1 CAB H7  SING N N 21 
0W1 CAB H8  SING N N 22 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
0W1 SMILES           ACDLabs              12.01 "O=C(O)c1sc2c(c1)c(nn2C)C"                                                  
0W1 InChI            InChI                1.03  "InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12)" 
0W1 InChIKey         InChI                1.03  QRANSYHQSVJLHX-UHFFFAOYSA-N                                                 
0W1 SMILES_CANONICAL CACTVS               3.370 "Cn1nc(C)c2cc(sc12)C(O)=O"                                                  
0W1 SMILES           CACTVS               3.370 "Cn1nc(C)c2cc(sc12)C(O)=O"                                                  
0W1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2cc(sc2n(n1)C)C(=O)O"                                                  
0W1 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c2cc(sc2n(n1)C)C(=O)O"                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
0W1 "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid" 
0W1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1,3-dimethylthieno[2,3-c]pyrazole-5-carboxylic acid"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0W1 "Create component" 2012-07-16 RCSB 
0W1 "Initial release"  2013-06-26 RCSB 
# 
